2-(2-methylphenyl)ethan-1-amine

• ChemBase ID: 8306
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1ccc(c(c1)CCN)C
• Canonical SMILES: NCCc1ccccc1C
• InChI: InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3
• InChIKey: OWOUKRYOZIZVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: benzeneethanamine, 2-methyl-
• Synonyms: 2-Methylphenethylamine; 2-Methylphenethylamine; 2-(o-Tolyl)ethylamine; 2-(o-Tolyl)ethanaMine; 2-(邻甲苯基)乙胺

Database IDs

• CAS Number: 55755-16-3
• MDL Number: MFCD01310827
• PubChem SID: 160971613
• PubChem CID: 2063868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1094118
• LogD (pH = 7.4): -0.41366762
• Log P: 1.9010968
• Molar Refractivity: 44.3276 cm^3
• Polarizability: 17.282352 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97°C/5mm
• Density: 0.96

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%